GENERAL INFO

Title: 000063488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 22 N 4 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1258.47755188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0893 5.4250 -0.3247 5.4355

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6910 -176.6136 -173.7041 -13.6351 -8.4017 0.7119

JOB |

Energies

Energy Value Units
SCF Done: -1258.47763841 Eh
Zero-point correction 0.412530 Eh
Thermal correction to Energy 0.437648 Eh
Thermal correction to Enthalpy 0.438593 Eh
Thermal correction to Gibbs Free Energy 0.355466 Eh
Sum of electronic and zero-point Energies -1258.065109 Eh
Sum of electronic and thermal Energies -1258.039990 Eh
Sum of electronic and thermal Enthalpies -1258.039046 Eh
Sum of electronic and thermal Free Energies -1258.122172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1593 5.4306 0.1544 5.4351

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1762 -177.4514 -174.0475 -10.9444 -8.9382 -0.2506

Report data Creative Commons License
This HTML file Creative Commons License